ID: ALA2382056

Max Phase: Preclinical

Molecular Formula: C17H15BrO4

Molecular Weight: 363.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2ccc(OC)c(Br)c2)c(O)c1

Standard InChI:  InChI=1S/C17H15BrO4/c1-21-12-5-6-13(16(20)10-12)15(19)7-3-11-4-8-17(22-2)14(18)9-11/h3-10,20H,1-2H3/b7-3+

Standard InChI Key:  PCFCHKZLDOEQDT-XVNBXDOJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 363.21

Molecular Weight (Monoisotopic): 362.0154

AlogP: 4.07

#Rotatable Bonds: 5

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.10

CX Basic pKa:

CX LogP: 4.69

CX LogD: 4.22

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: 0.25

References

1. Kim SH, Lee E, Baek KH, Kwon HB, Woo H, Lee ES, Kwon Y, Na Y..  (2013)  Chalcones, inhibitors for topoisomerase I and cathepsin B and L, as potential anti-cancer agents.,  23  (11): [PMID:23608763] [10.1016/j.bmcl.2013.03.106]

Source

Source(1):

• Scientific Literature